GENERAL INFO

Title: 000129196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 Cl 2 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1762.35240039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5951 -1.7906 0.1385 1.8919

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1086 -143.6312 -140.7288 -5.7067 -9.3739 -5.2266

JOB |

Energies

Energy Value Units
SCF Done: -1762.35229349 Eh
Zero-point correction 0.328614 Eh
Thermal correction to Energy 0.350749 Eh
Thermal correction to Enthalpy 0.351694 Eh
Thermal correction to Gibbs Free Energy 0.270821 Eh
Sum of electronic and zero-point Energies -1762.023680 Eh
Sum of electronic and thermal Energies -1762.001544 Eh
Sum of electronic and thermal Enthalpies -1762.000600 Eh
Sum of electronic and thermal Free Energies -1762.081472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6174 -1.7760 0.2090 1.8919

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0323 -143.6391 -138.5807 -7.5540 -6.6402 -4.6417

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